10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C31H44N2O5S — CID 142688121

About 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142688121) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142688121
• Molecular Formula: C31H44N2O5S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.30
• IUPAC Name: 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C31H44N2O5S/c1-7-8-11-21-28(36)18(2)10-9-14-31(6)26(38-31)16-22(20-12-13-24-23(15-20)32-19(3)39-24)33-27(35)17-25(34)30(4,5)29(21)37/h7,12-13,15,18,21-22,25-26,28,34,36H,1,8-11,14,16-17H2,2-6H3,(H,33,35)
• InChIKey: DNYIMXUMPFPPEZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142688121) is 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is DNYIMXUMPFPPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-7-8-11-21-28(36)18(2)10-9-14-31(6)26(38-31)16-22(20-12-13-24-23(15-20)32-19(3)39-24)33-27(35)17-25(34)30(4,5)29(21)37/h7,12-13,15,18,21-22,25-26,28,34,36H,1,8-11,14,16-17H2,2-6H3,(H,33,35).

What are the key properties of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 556.77 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142688121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).